(1R,5R)-N,N-dimethyl-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 605751
• 分子式: C13H25N7O2S
• 平均质量: 343.4483
• 单一同位素质量: 343.17904408
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCn1nnnc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCCn1cnnn1)C
• InChI: InChI=1S/C13H25N7O2S/c1-17(2)23(21,22)20-9-12-4-5-13(10-20)18(8-12)6-3-7-19-11-14-15-16-19/h11-13H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: UEJSPVUBAACUOP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(1H-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.964776
• LogD (pH = 7.4): -2.1949437
• Log P: -1.4382474
• 摩尔折射率: 100.7309 cm^3
• 极化性: 34.405277 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.03
• LOG S: -1.13
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4